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Molecular theory for the phase equilibria and cluster distribution of associating fluids with small bond angles
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10.1063/1.4816665
/content/aip/journal/jcp/139/5/10.1063/1.4816665
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/5/10.1063/1.4816665
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Diagram of patchy colloid model.

Image of FIG. 2.
FIG. 2.

Examples of associated clusters with paths of bonds. Black lines represent an bond. Here we show 4-mer cycles, but cycles of all sizes are accounted for. Orange area gives surface of overlap of the and patches.

Image of FIG. 3.
FIG. 3.

Numerical results for the blockage integral Ψ which accounts for the steric hindrance between patches and , the probability that two colloids are oriented such that double bonding can occur , and the ring integrals Γ and Γ which are proportional to the number of ring states for 3-mer and 4-mer rings, respectively.

Image of FIG. 4.
FIG. 4.

The fractions of colloids bonded times for case I at η = 0.1 and ɛ* = 8 (top) and η = 0.35 and ɛ* = 7.5 (bottom). Curves give theory predictions and symbols give simulation results.

Image of FIG. 5.
FIG. 5.

Same as Fig. 4 except for case II.

Image of FIG. 6.
FIG. 6.

Fractions bonded at both patches A and B in the various cluster types, Eq. (45) , at η = 0.1 and ɛ* = 8 for case I (top) and case II (bottom). Curves give theory predictions and symbols give simulation values for . Insets give cycle fractions and . Larger cycle sizes are non-zero but negligible and are not shown.

Image of FIG. 7.
FIG. 7.

Compressibility factor for case I colloids at bond angles α = 20° (top) and α = 45° (bottom) at association energies ɛ* = 2 (short dashed line – theory, triangles – simulation), ɛ* = 4 (long dashed line – theory, circles – simulation), and ɛ* = 8 (solid line – theory, squares – simulation).

Image of FIG. 8.
FIG. 8.

Same as Fig. 7 except for case II.

Image of FIG. 9.
FIG. 9.

Compressibility factor versus α at η = 0.1 and ɛ* = 8 (top) and η = 0.35 and ɛ* = 7.5 (bottom).

Image of FIG. 10.
FIG. 10.

Phase diagrams * = 1/ɛ* versus ρ* = ρ for case II colloids at various bond angles α.

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/content/aip/journal/jcp/139/5/10.1063/1.4816665
2013-08-02
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular theory for the phase equilibria and cluster distribution of associating fluids with small bond angles
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/5/10.1063/1.4816665
10.1063/1.4816665
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